3-(Methylthio)propyl isothiocyanate

• CAS: 505-79-3
• Catalog Number: ACM505793
• Category: Other Products
• Molecular Weight: 147.3
• Molecular Formula: C₅H₉NS₂
• Synonyms: Iberverin
• IUPAC Name: 1-Isothiocyanato-3-methylsulfanylpropane
• Canonical SMILES: CSCCCN=C=S
• InChI: InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
• InChI Key: LDKSCZJUIURGMW-UHFFFAOYSA-N
• Boiling Point: 254 °C
• Flash Point: >230 °F
• Density: 1.102 g/mL at 25 °C(lit.)
• Solubility: Insoluble in water
• Appearance: colorless to yellow clear liquid
• EC Number: 208-020-3
• Exact Mass: 147.01764164
• Hazard Statements: Xi:Irritant
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Monoisotopic Mass: 147.01764164
• Packing Group: III
• Physical State: Liquid
• Refractive Index: n20/D 1.564(lit.)
• Safety Description: S26-S36
• Topological Polar Surface Area: 69.8 Ų
• WGK Germany: 3